2-{[(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-[1,4]oxazepino[6,5,4-hi]pyrido[4,3-b]indol-6-ylamino]methyl}benzonitrile

HCID 60071801
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Basic information

Standard SMILES
N#Cc1ccccc1CNc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCOC2
InChIKey
IDNVTHKUFINBHN-SFTDATJTSA-N
Molecular formula
C22H24N4O
Average molar mass
360.5 g/mol

Names & identifiers

Preferred name
2-{[(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-[1,4]oxazepino[6,5,4-hi]pyrido[4,3-b]indol-6-ylamino]methyl}benzonitrile
IUPAC
2-[[[(11S,16R)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl]amino]methyl]benzonitrile

Names & synonyms

SCHEMBL6501422IDNVTHKUFINBHN-SFTDATJTSA-N2-{[(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-[1,4]oxazepino[6,5,4-hi]pyrido[4,3-b]indol-6-ylamino]methyl}benzonitrile

Database identifiers

PubChem CID
60071801

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
60.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
27

Related reactions

2 records
New reaction record

Compound notes

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